type t let of_nuclei_and_general_basis n b = Array.map (fun (e, center) -> List.assoc e b |> Array.map (fun (totAngMom, shell) -> let expo = Array.map (fun General_basis.{exponent ; coefficient} -> exponent) shell and coef = Array.map (fun General_basis.{exponent ; coefficient} -> coefficient) shell in Contracted_shell.create ~expo ~coef ~totAngMom ~center) ) n let to_string b = Array.map (fun i -> Contracted_shell.to_string i) b |> Array.to_list |> String.concat "\n"